Spectrum VF-NPL-QEHF028168 for PYRIDOXINE

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
C8H11NO3
169.07389321199997
OC=1C(=NC=C(C1CO)CO)C
LXNHXLLTXMVWPM-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_UC_2773_p10_E08_8.raw
16
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.783434830062524
0.6551911088198334
187.1077117919922
[M+NH4]+
25.447481358090442 ppm
-0.00476142000778168 Da